3-methyl-2-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine

C15H26N2 — CID 115550347

IUPAC3-methyl-2-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine
SMILESCc1cccc(N)c1NC(C)(C)CC(C)(C)C
InChIInChI=1S/C15H26N2/c1-11-8-7-9-12(16)13(11)17-15(5,6)10-14(2,3)4/h7-9,17H,10,16H2,1-6H3
InChIKeyVPYALNSSCOXTCY-UHFFFAOYSA-N
MW234.39 g/mol
LogP4.20
Rot. Bonds3

About 3-methyl-2-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine

3-methyl-2-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine (PubChem CID 115550347) has the molecular formula C15H26N2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 3-methyl-2-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-methyl-2-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine
PubChem CID115550347
Molecular FormulaC15H26N2
Molecular Weight234.39 g/mol
Exact Mass234.21
IUPAC Name3-methyl-2-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine
SMILESCc1cccc(N)c1NC(C)(C)CC(C)(C)C
InChIInChI=1S/C15H26N2/c1-11-8-7-9-12(16)13(11)17-15(5,6)10-14(2,3)4/h7-9,17H,10,16H2,1-6H3
InChIKeyVPYALNSSCOXTCY-UHFFFAOYSA-N
XLogP4.20
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine?
The IUPAC name of 3-methyl-2-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine (CID 115550347) is 3-methyl-2-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine.
What is the SMILES notation for 3-methyl-2-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine?
The canonical SMILES for 3-methyl-2-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine is Cc1cccc(N)c1NC(C)(C)CC(C)(C)C.
What is the InChIKey of 3-methyl-2-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine?
The InChIKey is VPYALNSSCOXTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2/c1-11-8-7-9-12(16)13(11)17-15(5,6)10-14(2,3)4/h7-9,17H,10,16H2,1-6H3.
What are the key properties of 3-methyl-2-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine?
3-methyl-2-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine has a molecular weight of 234.39 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine is sourced from PubChem (CID 115550347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).